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IMP Reference Guide  2.7.0
The Integrative Modeling Platform
Edit on GitHub version 2.7.0
AmbiguousNOERestraint.h
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1 /**
2  * \file IMP/isd/AmbiguousNOERestraint.h
3  * \brief A lognormal restraint that uses the ISPA model to model NOE-derived
4  * distance fit.
5  *
6  * Copyright 2007-2017 IMP Inventors. All rights reserved.
7  *
8  */
9 
10 #ifndef IMPISD_AMBIGUOUS_NOE_RESTRAINT_H
11 #define IMPISD_AMBIGUOUS_NOE_RESTRAINT_H
12 
13 #include <IMP/isd/isd_config.h>
14 #include <IMP/SingletonScore.h>
15 #include <IMP/core/XYZ.h>
16 #include <IMP/Restraint.h>
17 #include <IMP/PairContainer.h>
18 #include <IMP/isd/Scale.h>
19 
20 IMPISD_BEGIN_NAMESPACE
21 
22 //! Ambiguous NOE distance restraint between a number of pairs of particles.
23 class IMPISDEXPORT AmbiguousNOERestraint : public Restraint {
24  Pointer<PairContainer> pc_;
25  ParticleIndex sigma_;
26  ParticleIndex gamma_;
27  double Vexp_;
28  double chi_;
29  void set_chi(double chi) { chi_ = chi; }
30 
31  public:
32  //! Create the restraint.
33  AmbiguousNOERestraint(Model *m, PairContainer *pc,
34  ParticleIndexAdaptor sigma, ParticleIndexAdaptor gamma,
35  double Iexp);
36 
37  /* call for probability */
38  double get_probability() const { return exp(-unprotected_evaluate(nullptr)); }
39 
40  double get_chi() const { return chi_; }
41 
42  virtual double unprotected_evaluate(IMP::DerivativeAccumulator *accum)
43  const IMP_OVERRIDE;
44  virtual IMP::ModelObjectsTemp do_get_inputs() const IMP_OVERRIDE;
45  IMP_OBJECT_METHODS(AmbiguousNOERestraint);
46 };
47 
48 IMPISD_END_NAMESPACE
49 
50 #endif /* IMPISD_AMBIGUOUS_NOE_RESTRAINT_H */
IMP::PairContainer
A shared container for Pairs.
Definition: PairContainer.h:37
IMP_OBJECT_METHODS
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition: object_macros.h:25
Scale.h
A decorator for scale parameters particles.
IMP::isd::AmbiguousNOERestraint
Ambiguous NOE distance restraint between a number of pairs of particles.
Definition: AmbiguousNOERestraint.h:23
IMP::Vector
A more IMP-like version of the std::vector.
Definition: Vector.h:39
XYZ.h
Simple XYZ decorator.
IMP::Pointer
A smart pointer to a reference counted object.
Definition: Pointer.h:87
IMP::Model
Class for storing model, its restraints, constraints, and particles.
Definition: Model.h:72
PairContainer.h
A container for Pairs.
SingletonScore.h
Define SingletonScore.
Restraint.h
Abstract base class for all restraints.
IMP::ModelObject::do_get_inputs
virtual ModelObjectsTemp do_get_inputs() const =0
IMP_OVERRIDE
#define IMP_OVERRIDE
Cause a compile error if this method does not override a parent method.
Definition: compiler_macros.h:80
IMP::DerivativeAccumulator
Class for adding derivatives from restraints to the model.
Definition: DerivativeAccumulator.h:25
IMP::Restraint
A restraint is a term in an IMP ScoringFunction.
Definition: Restraint.h:52